Electronic structure of Biotin conformers studied with SAC-CI and OVGF methods

Fatemeh Abyar, Igor Novak

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

In this work, the study was performed with 37 gasphase conformers of biotin and two biologically active conformers of biotin in the ligand−receptor complexes with astavidin and streptavidin. The ionization energies and photoelectron spectra of conformers were calculated by two methods: the general-R symmetry-adapted cluster-configuration interaction (general-RSAC-CI) method and the outer-valence Green’s function (OVGF) method. The photoelectron spectrum of each conformer was calculated using basis set D95 (df,pd) for both methods. The simulated photoelectron spectra of free molecules and bioactive conformers calculated by the two methods were compared. Natural bonding orbital (NBO) calculations were also performed for the assignment of ionization bands of each conformer. NBO calculation indicated that the first to five ionization bands correspond to ionizations from orbitals localized in the two rings. The most important point about the ionization of all conformers is that the removal of an electron from the σ-bonding orbital (C−S) takes place above 10.0 eV.
Original languageEnglish
Pages (from-to)2079-2085
Number of pages7
JournalThe Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
Volume122
Issue number8
DOIs
Publication statusPublished - 2018

Grant Number

  • A105-954-639-3495

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